#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/42/4314297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314297
loop_
_publ_author_name
'Tomona Yutaka'
'Ichiro Mori'
'Masato Kurihara'
'Naoto Tamai'
'Hiroshi Nishihara'
_publ_section_title
;
 Photochemical Behavior of Azobenzene-Conjugated CoII, CoIII, and FeII
 Bis(terpyridine) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6306
_journal_page_last               6313
_journal_paper_doi               10.1021/ic0260466
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C106 H84 B2 Co N12 '
_chemical_formula_sum            'C106 H84 B2 Co N12'
_chemical_formula_weight         1606.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.8040(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.895(5)
_cell_length_b                   21.1422(11)
_cell_length_c                   18.7864(5)
_cell_measurement_reflns_used    11928
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      1.5
_cell_volume                     8705(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9796
_diffrn_measured_fraction_theta_max 0.9796
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32977
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.543
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     570
_refine_ls_number_reflns         4644
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                4644
_reflns_number_total             7907
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0260466si20030806_054220.cif
_cod_data_source_block           '__4'
_cod_original_cell_volume        8705.1(14)
_cod_original_formula_sum        'C106 H84 B2 Co N12 '
_cod_database_code               4314297
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.25238(7) 0.2500 0.0382(3) Uani 1.00 2 d S . .
N1 N 0.5822(2) 0.2513(3) 0.2509(2) 0.0373(13) Uani 1.00 1 d . . .
N2 N 0.5346(2) 0.3207(3) 0.3301(3) 0.043(2) Uani 1.00 1 d . . .
N3 N 0.4964(2) 0.1841(3) 0.1703(3) 0.042(2) Uani 1.00 1 d . . .
N4 N 0.9303(4) 0.2572(5) 0.1884(6) 0.112(4) Uani 1.00 1 d . . .
N5 N 0.9470(4) 0.2038(5) 0.1680(5) 0.108(3) Uani 1.00 1 d . . .
N6 N 0.4058(6) 0.4494(7) 0.4733(7) 0.158(4) Uiso 1.00 1 d . . .
C1 C 0.6231(3) 0.2908(3) 0.2975(3) 0.040(2) Uani 1.00 1 d . . .
C2 C 0.6835(3) 0.2909(4) 0.2983(4) 0.058(2) Uani 1.00 1 d . . .
C3 C 0.7034(3) 0.2504(4) 0.2514(4) 0.064(2) Uani 1.00 1 d . . .
C4 C 0.6613(3) 0.2084(4) 0.2064(4) 0.065(2) Uani 1.00 1 d . . .
C5 C 0.6004(3) 0.2101(4) 0.2064(4) 0.047(2) Uani 1.00 1 d . . .
C6 C 0.5960(3) 0.3301(3) 0.3439(3) 0.038(2) Uani 1.00 1 d . . .
C7 C 0.6279(3) 0.3722(3) 0.3973(4) 0.049(2) Uani 1.00 1 d . . .
C8 C 0.5974(3) 0.4078(4) 0.4356(4) 0.054(2) Uani 1.00 1 d . . .
C9 C 0.5352(3) 0.3998(4) 0.4216(4) 0.058(3) Uani 1.00 1 d . . .
C10 C 0.5054(3) 0.3554(4) 0.3690(4) 0.052(2) Uani 1.00 1 d . . .
C11 C 0.5508(3) 0.1724(3) 0.1585(3) 0.041(2) Uani 1.00 1 d . . .
C12 C 0.5576(3) 0.1298(4) 0.1065(4) 0.059(2) Uani 1.00 1 d . . .
C13 C 0.5069(3) 0.0965(4) 0.0658(4) 0.067(3) Uani 1.00 1 d . . .
C14 C 0.4519(3) 0.1078(4) 0.0779(4) 0.064(3) Uani 1.00 1 d . . .
C15 C 0.4475(3) 0.1515(4) 0.1299(4) 0.050(2) Uani 1.00 1 d . . .
C16 C 0.7662(3) 0.2532(5) 0.2437(4) 0.069(3) Uani 1.00 1 d . . .
C17 C 0.7968(4) 0.3104(4) 0.2395(5) 0.078(3) Uani 1.00 1 d . . .
C18 C 0.8509(4) 0.3102(5) 0.2249(5) 0.079(3) Uani 1.00 1 d . . .
C19 C 0.8756(4) 0.2530(6) 0.2114(5) 0.083(3) Uani 1.00 1 d . . .
C20 C 0.8497(4) 0.1980(5) 0.2185(6) 0.089(4) Uani 1.00 1 d . . .
C21 C 0.7949(3) 0.1975(5) 0.2363(5) 0.077(3) Uani 1.00 1 d . . .
C22 C 0.9981(4) 0.2066(6) 0.1385(6) 0.093(4) Uani 1.00 1 d . . .
C23 C 1.0188(5) 0.2616(6) 0.1097(7) 0.111(4) Uani 1.00 1 d . . .
C24 C 1.0676(6) 0.2575(7) 0.0844(7) 0.119(5) Uani 1.00 1 d . . .
C25 C 1.1004(7) 0.2005(8) 0.0832(7) 0.139(6) Uani 1.00 1 d . . .
C26 C 1.0770(6) 0.1406(9) 0.1112(6) 0.148(6) Uani 1.00 1 d . . .
C27 C 1.0262(5) 0.1463(7) 0.1353(7) 0.118(5) Uani 1.00 1 d . . .
C28 C 0.7143(3) 0.4981(3) 0.3441(3) 0.043(2) Uani 1.00 1 d . . .
C29 C 0.6673(3) 0.5259(3) 0.3647(4) 0.054(2) Uani 1.00 1 d . . .
C30 C 0.6065(3) 0.5233(4) 0.3206(5) 0.070(3) Uani 1.00 1 d . . .
C31 C 0.5903(4) 0.4912(5) 0.2575(5) 0.080(3) Uani 1.00 1 d . . .
C32 C 0.6355(4) 0.4612(5) 0.2352(4) 0.082(3) Uani 1.00 1 d . . .
C33 C 0.6958(3) 0.4654(4) 0.2774(4) 0.063(3) Uani 1.00 1 d . . .
C34 C 0.7894(3) 0.4360(4) 0.4517(4) 0.050(2) Uani 1.00 1 d . . .
C35 C 0.7706(3) 0.4411(4) 0.5167(4) 0.068(3) Uani 1.00 1 d . . .
C36 C 0.7665(4) 0.3900(6) 0.5602(5) 0.090(3) Uani 1.00 1 d . . .
C37 C 0.7820(5) 0.3314(7) 0.5401(8) 0.113(4) Uani 1.00 1 d . . .
C38 C 0.8010(4) 0.3230(5) 0.4794(7) 0.093(4) Uani 1.00 1 d . . .
C39 C 0.8041(3) 0.3755(4) 0.4359(5) 0.066(3) Uani 1.00 1 d . . .
C40 C 0.8340(3) 0.4938(3) 0.3470(4) 0.046(2) Uani 1.00 1 d . . .
C41 C 0.8905(3) 0.4631(4) 0.3695(4) 0.060(2) Uani 1.00 1 d . . .
C42 C 0.9319(3) 0.4646(5) 0.3285(5) 0.079(3) Uani 1.00 1 d . . .
C43 C 0.9184(4) 0.4944(5) 0.2611(5) 0.090(4) Uani 1.00 1 d . . .
C44 C 0.8631(4) 0.5277(5) 0.2371(5) 0.081(3) Uani 1.00 1 d . . .
C45 C 0.8232(3) 0.5262(4) 0.2803(4) 0.060(2) Uani 1.00 1 d . . .
C46 C 0.8062(3) 0.5624(4) 0.4475(4) 0.049(2) Uani 1.00 1 d . . .
C47 C 0.8535(3) 0.5639(4) 0.5123(4) 0.063(3) Uani 1.00 1 d . . .
C48 C 0.8736(4) 0.6180(6) 0.5512(5) 0.086(4) Uani 1.00 1 d . . .
C49 C 0.8453(6) 0.6753(6) 0.5274(6) 0.096(4) Uani 1.00 1 d . . .
C50 C 0.7984(5) 0.6762(4) 0.4645(6) 0.087(4) Uani 1.00 1 d . . .
C51 C 0.7796(4) 0.6208(4) 0.4240(4) 0.060(3) Uani 1.00 1 d . . .
C52 C 0.3726(9) 0.4117(10) 0.4662(10) 0.179(6) Uiso 1.00 1 d . . .
C53 C 0.3129(13) 0.3702(13) 0.433(2) 0.283(11) Uiso 1.00 1 d . . .
B1 B 0.7864(3) 0.4977(4) 0.3977(4) 0.044(2) Uani 1.00 1 d . . .
H1 H 0.7113(3) 0.3196(4) 0.3299(4) 0.070(3) Uiso 1.00 1 c . . .
H2 H 0.6742(3) 0.1783(4) 0.1766(4) 0.079(3) Uiso 1.00 1 c . . .
H3 H 0.6708(3) 0.3765(3) 0.4073(4) 0.058(2) Uiso 1.00 1 c . . .
H4 H 0.6184(3) 0.4374(4) 0.4721(4) 0.065(3) Uiso 1.00 1 c . . .
H5 H 0.5132(3) 0.4235(4) 0.4483(4) 0.071(3) Uiso 1.00 1 c . . .
H6 H 0.4626(3) 0.3507(4) 0.3589(4) 0.063(3) Uiso 1.00 1 c . . .
H7 H 0.5966(3) 0.1223(4) 0.0999(4) 0.069(3) Uiso 1.00 1 c . . .
H8 H 0.5101(3) 0.0670(4) 0.0290(4) 0.077(3) Uiso 1.00 1 c . . .
H9 H 0.4165(3) 0.0854(4) 0.0505(4) 0.072(3) Uiso 1.00 1 c . . .
H10 H 0.4088(3) 0.1589(4) 0.1375(4) 0.058(2) Uiso 1.00 1 c . . .
H11 H 0.7792(4) 0.3492(4) 0.2486(5) 0.093(3) Uiso 1.00 1 c . . .
H12 H 0.8722(4) 0.3486(5) 0.2242(5) 0.100(4) Uiso 1.00 1 c . . .
H13 H 0.8695(4) 0.1591(5) 0.2152(6) 0.109(4) Uiso 1.00 1 c . . .
H14 H 0.7760(3) 0.1587(5) 0.2425(5) 0.094(3) Uiso 1.00 1 c . . .
H15 H 1.0003(5) 0.3014(6) 0.1121(7) 0.139(5) Uiso 1.00 1 c . . .
H16 H 1.0822(6) 0.2938(7) 0.0651(7) 0.157(6) Uiso 1.00 1 c . . .
H17 H 1.1339(7) 0.1977(8) 0.0632(7) 0.178(7) Uiso 1.00 1 c . . .
H18 H 1.0985(6) 0.1018(9) 0.1136(6) 0.182(7) Uiso 1.00 1 c . . .
H19 H 1.0096(5) 0.1091(7) 0.1502(7) 0.146(5) Uiso 1.00 1 c . . .
H20 H 0.6769(3) 0.5494(3) 0.4098(4) 0.068(3) Uiso 1.00 1 c . . .
H21 H 0.5760(3) 0.5436(4) 0.3375(5) 0.087(3) Uiso 1.00 1 c . . .
H22 H 0.5489(4) 0.4896(5) 0.2281(5) 0.091(3) Uiso 1.00 1 c . . .
H23 H 0.6249(4) 0.4375(5) 0.1903(4) 0.095(4) Uiso 1.00 1 c . . .
H24 H 0.7257(3) 0.4435(4) 0.2609(4) 0.074(3) Uiso 1.00 1 c . . .
H25 H 0.7605(3) 0.4816(4) 0.5313(4) 0.079(3) Uiso 1.00 1 c . . .
H26 H 0.7534(4) 0.3957(6) 0.6034(5) 0.101(4) Uiso 1.00 1 c . . .
H27 H 0.7784(5) 0.2964(7) 0.5703(8) 0.118(5) Uiso 1.00 1 c . . .
H28 H 0.8123(4) 0.2818(5) 0.4682(7) 0.100(4) Uiso 1.00 1 c . . .
H29 H 0.8167(3) 0.3687(4) 0.3926(5) 0.072(3) Uiso 1.00 1 c . . .
H30 H 0.9008(3) 0.4406(4) 0.4151(4) 0.070(3) Uiso 1.00 1 c . . .
H31 H 0.9701(3) 0.4436(5) 0.3461(5) 0.094(3) Uiso 1.00 1 c . . .
H32 H 0.9455(4) 0.4942(5) 0.2312(5) 0.111(4) Uiso 1.00 1 c . . .
H33 H 0.8533(4) 0.5504(5) 0.1916(5) 0.100(4) Uiso 1.00 1 c . . .
H34 H 0.7860(3) 0.5488(4) 0.2628(4) 0.073(3) Uiso 1.00 1 c . . .
H35 H 0.8733(3) 0.5253(4) 0.5312(4) 0.075(3) Uiso 1.00 1 c . . .
H36 H 0.9069(4) 0.6165(6) 0.5953(5) 0.103(4) Uiso 1.00 1 c . . .
H37 H 0.8586(6) 0.7128(6) 0.5552(6) 0.120(5) Uiso 1.00 1 c . . .
H38 H 0.7797(5) 0.7156(4) 0.4471(6) 0.111(4) Uiso 1.00 1 c . . .
H39 H 0.7464(4) 0.6231(4) 0.3799(4) 0.076(3) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 80.2(2) yes
N1 . Co1 . N3 . 80.1(2) yes
N2 . Co1 . N3 . 160.29(19) yes
Co1 . N1 . C1 . 119.9(4) yes
Co1 . N1 . C5 . 119.3(4) yes
C1 . N1 . C5 . 120.8(5) yes
Co1 . N2 . C6 . 113.3(4) yes
Co1 . N2 . C10 . 129.1(4) yes
C6 . N2 . C10 . 117.5(6) yes
Co1 . N3 . C11 . 113.7(4) yes
Co1 . N3 . C15 . 128.3(4) yes
C11 . N3 . C15 . 118.0(6) yes
N5 . N4 . C19 . 113.3(9) yes
N4 . N5 . C22 . 115.2(10) yes
N1 . C1 . C2 . 120.5(6) yes
N1 . C1 . C6 . 113.5(5) yes
C2 . C1 . C6 . 126.0(6) yes
C1 . C2 . C3 . 120.0(6) yes
C1 . C2 . H1 . 119.7(4) no
C3 . C2 . H1 . 120.3(4) no
C2 . C3 . C4 . 118.5(6) yes
C2 . C3 . C16 . 122.5(6) yes
C4 . C3 . C16 . 118.9(6) yes
C3 . C4 . C5 . 119.9(7) yes
C3 . C4 . H2 . 120.2(4) no
C5 . C4 . H2 . 119.8(4) no
N1 . C5 . C4 . 120.1(6) yes
N1 . C5 . C11 . 114.0(5) yes
C4 . C5 . C11 . 125.8(6) yes
N2 . C6 . C1 . 113.1(5) yes
N2 . C6 . C7 . 122.0(6) yes
C1 . C6 . C7 . 124.8(5) yes
C6 . C7 . C8 . 119.6(6) yes
C6 . C7 . H3 . 120.3(4) no
C8 . C7 . H3 . 120.1(4) no
C7 . C8 . C9 . 119.3(7) yes
C7 . C8 . H4 . 120.9(4) no
C9 . C8 . H4 . 119.8(4) no
C8 . C9 . C10 . 118.9(7) yes
C8 . C9 . H5 . 120.6(4) no
C10 . C9 . H5 . 120.4(4) no
N2 . C10 . C9 . 122.6(6) yes
N2 . C10 . H6 . 118.8(4) no
C9 . C10 . H6 . 118.6(4) no
N3 . C11 . C5 . 112.9(5) yes
N3 . C11 . C12 . 122.5(6) yes
C5 . C11 . C12 . 124.6(6) yes
C11 . C12 . C13 . 118.6(6) yes
C11 . C12 . H7 . 120.5(4) no
C13 . C12 . H7 . 120.9(4) no
C12 . C13 . C14 . 119.2(7) yes
C12 . C13 . H8 . 120.5(4) no
C14 . C13 . H8 . 120.3(4) no
C13 . C14 . C15 . 119.9(6) yes
C13 . C14 . H9 . 120.4(4) no
C15 . C14 . H9 . 119.7(4) no
N3 . C15 . C14 . 121.8(6) yes
N3 . C15 . H10 . 119.2(4) no
C14 . C15 . H10 . 118.9(4) no
C3 . C16 . C17 . 123.4(8) yes
C3 . C16 . C21 . 118.6(8) yes
C17 . C16 . C21 . 117.9(7) yes
C16 . C17 . C18 . 120.7(9) yes
C16 . C17 . H11 . 119.0(5) no
C18 . C17 . H11 . 120.3(6) no
C17 . C18 . C19 . 119.2(9) yes
C17 . C18 . H12 . 120.6(6) no
C19 . C18 . H12 . 120.2(5) no
N4 . C19 . C18 . 115.9(9) yes
N4 . C19 . C20 . 122.4(10) yes
C18 . C19 . C20 . 121.7(8) yes
C19 . C20 . C21 . 119.5(9) yes
C19 . C20 . H13 . 121.0(6) no
C21 . C20 . H13 . 119.4(6) no
C16 . C21 . C20 . 120.6(9) yes
C16 . C21 . H14 . 118.6(5) no
C20 . C21 . H14 . 120.8(6) no
N5 . C22 . C23 . 125.5(10) yes
N5 . C22 . C27 . 113.9(10) yes
C23 . C22 . C27 . 120.4(9) yes
C22 . C23 . C24 . 119.2(11) yes
C22 . C23 . H15 . 120.3(6) no
C24 . C23 . H15 . 120.2(8) no
C23 . C24 . C25 . 123.9(12) yes
C23 . C24 . H16 . 120.4(8) no
C25 . C24 . H16 . 115.7(8) no
C24 . C25 . C26 . 117.3(12) yes
C24 . C25 . H17 . 123.3(8) no
C26 . C25 . H17 . 119.2(8) no
C25 . C26 . C27 . 117.2(14) yes
C25 . C26 . H18 . 120.3(8) no
C27 . C26 . H18 . 122.5(10) no
C22 . C27 . C26 . 121.6(13) yes
C22 . C27 . H19 . 120.0(6) no
C26 . C27 . H19 . 118.3(10) no
C29 . C28 . C33 . 114.1(6) yes
C29 . C28 . B1 . 123.3(6) yes
C33 . C28 . B1 . 122.3(6) yes
C28 . C29 . C30 . 122.7(7) yes
C28 . C29 . H20 . 118.3(4) no
C30 . C29 . H20 . 119.0(5) no
C29 . C30 . C31 . 121.7(8) yes
C29 . C30 . H21 . 119.1(5) no
C31 . C30 . H21 . 119.2(5) no
C30 . C31 . C32 . 117.9(7) yes
C30 . C31 . H22 . 121.1(5) no
C32 . C31 . H22 . 121.0(5) no
C31 . C32 . C33 . 120.5(8) yes
C31 . C32 . H23 . 119.4(5) no
C33 . C32 . H23 . 120.1(5) no
C28 . C33 . C32 . 123.0(7) yes
C28 . C33 . H24 . 118.6(4) no
C32 . C33 . H24 . 118.3(5) no
C35 . C34 . C39 . 114.3(7) yes
C35 . C34 . B1 . 120.4(7) yes
C39 . C34 . B1 . 125.1(7) yes
C34 . C35 . C36 . 123.1(9) yes
C34 . C35 . H25 . 118.7(5) no
C36 . C35 . H25 . 118.2(7) no
C35 . C36 . C37 . 118.6(11) yes
C35 . C36 . H26 . 120.1(7) no
C37 . C36 . H26 . 121.3(7) no
C36 . C37 . C38 . 121.6(11) yes
C36 . C37 . H27 . 117.7(7) no
C38 . C37 . H27 . 120.6(8) no
C37 . C38 . C39 . 118.5(11) yes
C37 . C38 . H28 . 118.9(8) no
C39 . C38 . H28 . 122.6(7) no
C34 . C39 . C38 . 123.8(9) yes
C34 . C39 . H29 . 118.7(5) no
C38 . C39 . H29 . 117.4(7) no
C41 . C40 . C45 . 114.2(6) yes
C41 . C40 . B1 . 123.9(6) yes
C45 . C40 . B1 . 121.6(6) yes
C40 . C41 . C42 . 123.0(7) yes
C40 . C41 . H30 . 118.1(4) no
C42 . C41 . H30 . 118.9(5) no
C41 . C42 . C43 . 121.2(7) yes
C41 . C42 . H31 . 120.4(5) no
C43 . C42 . H31 . 118.4(5) no
C42 . C43 . C44 . 118.0(8) yes
C42 . C43 . H32 . 122.3(5) no
C44 . C43 . H32 . 119.6(5) no
C43 . C44 . C45 . 119.1(8) yes
C43 . C44 . H33 . 120.0(5) no
C45 . C44 . H33 . 120.9(5) no
C40 . C45 . C44 . 124.4(7) yes
C40 . C45 . H34 . 118.1(4) no
C44 . C45 . H34 . 117.6(5) no
C47 . C46 . C51 . 114.9(7) yes
C47 . C46 . B1 . 122.6(7) yes
C51 . C46 . B1 . 122.3(6) yes
C46 . C47 . C48 . 123.4(9) yes
C46 . C47 . H35 . 118.6(5) no
C48 . C47 . H35 . 118.0(6) no
C47 . C48 . C49 . 120.4(9) yes
C47 . C48 . H36 . 120.1(6) no
C49 . C48 . H36 . 119.5(6) no
C48 . C49 . C50 . 118.3(9) yes
C48 . C49 . H37 . 120.5(6) no
C50 . C49 . H37 . 121.2(7) no
C49 . C50 . C51 . 120.6(10) yes
C49 . C50 . H38 . 118.6(7) no
C51 . C50 . H38 . 120.7(6) no
C46 . C51 . C50 . 122.3(8) yes
C46 . C51 . H39 . 119.2(4) no
C50 . C51 . H39 . 118.5(6) no
N6 . C52 . C53 . 161.2(21) yes
C28 . B1 . C34 . 103.6(5) yes
C28 . B1 . C40 . 110.8(5) yes
C34 . B1 . C40 . 113.7(6) yes
C28 . B1 . C46 . 113.7(6) yes
C34 . B1 . C46 . 110.8(5) yes
C40 . B1 . C46 . 104.6(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.878(4) yes
Co1 . N2 . 2.071(5) yes
Co1 . N3 . 2.063(5) yes
N1 . C1 . 1.366(7) yes
N1 . C5 . 1.355(8) yes
N2 . C6 . 1.368(7) yes
N2 . C10 . 1.343(8) yes
N3 . C11 . 1.351(7) yes
N3 . C15 . 1.348(8) yes
N4 . N5 . 1.284(11) yes
N4 . C19 . 1.441(11) yes
N5 . C22 . 1.432(11) yes
N6 . C52 . 1.081(19) yes
C1 . C2 . 1.379(8) yes
C1 . C6 . 1.466(9) yes
C2 . C3 . 1.40(1) yes
C2 . H1 . 0.94997(7) no
C3 . C4 . 1.40(1) yes
C3 . C16 . 1.486(9) yes
C4 . C5 . 1.393(8) yes
C4 . H2 . 0.950 no
C5 . C11 . 1.463(8) yes
C6 . C7 . 1.382(8) yes
C7 . C8 . 1.364(9) yes
C7 . H3 . 0.9500(2) no
C8 . C9 . 1.383(9) yes
C8 . H4 . 0.950 no
C9 . C10 . 1.39(1) yes
C9 . H5 . 0.94992(8) no
C10 . H6 . 0.9499(2) no
C11 . C12 . 1.371(9) yes
C12 . C13 . 1.38(1) yes
C12 . H7 . 0.9500(2) no
C13 . C14 . 1.36(1) yes
C13 . H8 . 0.950 no
C14 . C15 . 1.37(1) yes
C14 . H9 . 0.94999(13) no
C15 . H10 . 0.9501(2) no
C16 . C17 . 1.413(12) yes
C16 . C21 . 1.376(11) yes
C17 . C18 . 1.34(1) yes
C17 . H11 . 0.94991(6) no
C18 . C19 . 1.390(12) yes
C18 . H12 . 0.95006(7) no
C19 . C20 . 1.330(12) yes
C20 . C21 . 1.389(11) yes
C20 . H13 . 0.94995(6) no
C21 . H14 . 0.95001(6) no
C22 . C23 . 1.421(14) yes
C22 . C27 . 1.438(15) yes
C23 . C24 . 1.337(13) yes
C23 . H15 . 0.94997(6) no
C24 . C25 . 1.424(17) yes
C24 . H16 . 0.950 no
C25 . C26 . 1.526(19) yes
C25 . H17 . 0.94995(16) no
C26 . C27 . 1.372(14) yes
C26 . H18 . 0.94993(7) no
C27 . H19 . 0.95013(5) no
C28 . C29 . 1.378(9) yes
C28 . C33 . 1.385(9) yes
C28 . B1 . 1.667(9) yes
C29 . C30 . 1.40(1) yes
C29 . H20 . 0.950 no
C30 . C31 . 1.322(11) yes
C30 . H21 . 0.95012(13) no
C31 . C32 . 1.380(12) yes
C31 . H22 . 0.94993(18) no
C32 . C33 . 1.38(1) yes
C32 . H23 . 0.950 no
C33 . H24 . 0.95004(13) no
C34 . C35 . 1.41(1) yes
C34 . C39 . 1.38(1) yes
C34 . B1 . 1.64(1) yes
C35 . C36 . 1.375(11) yes
C35 . H25 . 0.950 no
C36 . C37 . 1.371(16) yes
C36 . H26 . 0.950 no
C37 . C38 . 1.345(16) yes
C37 . H27 . 0.950 no
C38 . C39 . 1.393(12) yes
C38 . H28 . 0.950 no
C39 . H29 . 0.950 no
C40 . C41 . 1.398(9) yes
C40 . C45 . 1.386(9) yes
C40 . B1 . 1.65(1) yes
C41 . C42 . 1.38(1) yes
C41 . H30 . 0.950 no
C42 . C43 . 1.367(12) yes
C42 . H31 . 0.94997(16) no
C43 . C44 . 1.404(12) yes
C43 . H32 . 0.95007(12) no
C44 . C45 . 1.39(1) yes
C44 . H33 . 0.950 no
C45 . H34 . 0.94990(15) no
C46 . C47 . 1.376(9) yes
C46 . C51 . 1.39(1) yes
C46 . B1 . 1.64(1) yes
C47 . C48 . 1.364(11) yes
C47 . H35 . 0.95000(5) no
C48 . C49 . 1.386(14) yes
C48 . H36 . 0.9500(1) no
C49 . C50 . 1.348(13) yes
C49 . H37 . 0.950 no
C50 . C51 . 1.395(11) yes
C50 . H38 . 0.95006(5) no
C51 . H39 . 0.9500(1) no
C52 . C53 . 1.59(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Co1 . N1 . 1.878(4) yes
Co1 . N1 5_655 1.878(4) yes
Co1 . N2 . 2.071(5) yes
Co1 . N2 5_655 2.071(5) yes
Co1 . N3 . 2.063(5) yes
Co1 . N3 5_655 2.063(5) yes
Co1 . C1 . 2.819(6) yes
Co1 . C1 5_655 2.819(6) yes
Co1 . C5 . 2.802(6) yes
Co1 . C5 5_655 2.802(6) yes
Co1 . C6 . 2.899(6) yes
Co1 . C6 5_655 2.899(6) yes
Co1 . C10 . 3.099(8) yes
Co1 . C10 5_655 3.099(8) yes
Co1 . C11 . 2.885(6) yes
Co1 . C11 5_655 2.885(6) yes
Co1 . C15 . 3.086(7) yes
Co1 . C15 5_655 3.086(7) yes
Co1 . H6 . 3.202(7) no
Co1 . H6 5_655 3.202(7) no
Co1 . H10 . 3.190(7) no
Co1 . H10 5_655 3.190(7) no
N1 . N2 . 2.548(7) yes
N1 . N2 5_655 3.044(7) yes
N1 . N3 . 2.539(7) yes
N1 . N3 5_655 2.998(7) yes
N1 . C1 . 1.366(7) yes
N1 . C2 . 2.384(8) yes
N1 . C3 . 2.772(7) yes
N1 . C4 . 2.381(8) yes
N1 . C5 . 1.355(8) yes
N1 . C6 . 2.369(8) yes
N1 . C10 5_655 3.367(9) yes
N1 . C11 . 2.363(8) yes
N1 . C15 5_655 3.289(9) yes
N1 . H1 . 3.237(8) no
N1 . H2 . 3.234(9) no
N1 . H6 5_655 2.915(9) no
N1 . H10 5_655 2.829(9) no
N2 . N2 5_655 2.97(1) yes
N2 . N3 5_655 2.972(8) yes
N2 . C1 . 2.366(8) yes
N2 . C6 . 1.368(7) yes
N2 . C7 . 2.405(8) yes
N2 . C8 . 2.782(9) yes
N2 . C9 . 2.396(9) yes
N2 . C10 . 1.343(8) yes
N2 . H3 . 3.257(8) no
N2 . H5 . 3.245(9) no
N2 . H6 . 1.984(8) no
N3 . N3 5_655 2.95(1) yes
N3 . C5 . 2.346(7) yes
N3 . C11 . 1.351(7) yes
N3 . C12 . 2.386(9) yes
N3 . C13 . 2.759(9) yes
N3 . C14 . 2.374(9) yes
N3 . C15 . 1.348(8) yes
N3 . H7 . 3.238(9) no
N3 . H9 . 3.223(9) no
N3 . H10 . 1.992(8) no
N4 . N4 5_755 3.357(18) yes
N4 . N5 . 1.284(11) yes
N4 . N5 5_755 3.472(11) yes
N4 . C18 . 2.400(11) yes
N4 . C19 . 1.441(11) yes
N4 . C20 . 2.429(13) yes
N4 . C22 . 2.295(12) yes
N4 . C22 5_755 3.365(14) yes
N4 . C23 . 2.834(14) yes
N4 . C27 . 3.545(15) yes
N4 . C49 6_564 3.401(14) yes
N4 . H12 . 2.545(12) no
N4 . H13 . 2.627(14) no
N4 . H15 . 2.612(15) no
N4 . H36 6_564 3.153(14) no
N4 . H37 6_564 2.642(15) no
N5 . N5 5_755 3.325(16) yes
N5 . C18 . 3.522(13) yes
N5 . C19 . 2.278(13) yes
N5 . C20 . 2.665(12) yes
N5 . C22 . 1.432(11) yes
N5 . C22 5_755 3.486(13) yes
N5 . C23 . 2.537(14) yes
N5 . C27 . 2.405(15) yes
N5 . H13 . 2.396(13) no
N5 . H15 . 2.756(15) no
N5 . H19 . 2.541(16) no
N5 . H21 7_645 3.425(14) no
N5 . H37 6_564 3.035(14) no
N6 . C8 2_666 3.481(16) yes
N6 . C9 . 3.533(15) yes
N6 . C52 . 1.081(19) yes
N6 . C53 . 2.64(3) yes
N6 . H4 2_666 2.723(16) no
N6 . H5 . 2.690(15) no
N6 . H5 2_666 3.355(17) no
N6 . H6 . 3.504(15) no
N6 . H20 2_666 3.288(15) no
N6 . H21 2_666 3.460(15) no
N6 . H23 5_655 2.959(14) no
C1 . C2 . 1.379(8) yes
C1 . C3 . 2.404(9) yes
C1 . C4 . 2.75(1) yes
C1 . C5 . 2.366(9) yes
C1 . C6 . 1.466(9) yes
C1 . C7 . 2.525(9) yes
C1 . H1 . 2.026(8) no
C1 . H3 . 2.726(9) no
C1 . H6 5_655 3.279(9) no
C1 . H10 5_655 3.21(1) no
C1 . H27 4_656 3.378(11) no
C2 . C3 . 1.40(1) yes
C2 . C4 . 2.40(1) yes
C2 . C5 . 2.762(9) yes
C2 . C6 . 2.536(9) yes
C2 . C7 . 3.07(1) yes
C2 . C16 . 2.53(1) yes
C2 . C17 . 3.126(11) yes
C2 . H1 . 0.94997(7) no
C2 . H2 . 3.27(1) no
C2 . H3 . 2.81(1) no
C2 . H11 . 2.892(11) no
C2 . H24 . 3.496(12) no
C2 . H27 4_656 3.002(13) no
C2 . H29 . 3.466(9) no
C3 . C4 . 1.40(1) yes
C3 . C5 . 2.418(8) yes
C3 . C16 . 1.486(9) yes
C3 . C17 . 2.552(11) yes
C3 . C21 . 2.46(1) yes
C3 . H1 . 2.05(1) no
C3 . H2 . 2.05(1) no
C3 . H11 . 2.726(12) no
C3 . H14 . 2.589(12) no
C3 . H27 4_656 3.399(16) no
C4 . C5 . 1.393(8) yes
C4 . C11 . 2.543(9) yes
C4 . C12 . 3.06(1) yes
C4 . C16 . 2.49(1) yes
C4 . C21 . 2.95(1) yes
C4 . H1 . 3.27(1) no
C4 . H2 . 0.950 no
C4 . H7 . 2.79(1) no
C4 . H14 . 2.73(1) no
C4 . H34 7_645 3.574(12) no
C4 . H38 7_645 3.525(12) no
C4 . H39 7_645 3.51(1) no
C5 . C11 . 1.463(8) yes
C5 . C12 . 2.509(9) yes
C5 . C15 . 3.599(9) yes
C5 . H2 . 2.039(9) no
C5 . H6 5_655 3.376(11) no
C5 . H7 . 2.71(1) no
C5 . H10 5_655 3.19(1) no
C6 . C7 . 1.382(8) yes
C6 . C8 . 2.374(9) yes
C6 . C9 . 2.72(1) yes
C6 . C10 . 2.318(9) yes
C6 . H1 . 2.736(8) no
C6 . H3 . 2.034(8) no
C6 . H4 . 3.239(9) no
C6 . H6 . 3.178(9) no
C7 . C8 . 1.364(9) yes
C7 . C9 . 2.37(1) yes
C7 . C10 . 2.722(9) yes
C7 . C29 . 3.47(1) yes
C7 . C30 . 3.480(11) yes
C7 . C31 . 3.559(11) yes
C7 . H1 . 2.81(1) no
C7 . H3 . 0.9500(2) no
C7 . H4 . 2.024(9) no
C7 . H5 . 3.23(1) no
C7 . H17 8_455 3.415(14) no
C8 . C9 . 1.383(9) yes
C8 . C10 . 2.39(1) yes
C8 . C25 8_455 3.582(15) yes
C8 . C29 . 3.43(1) yes
C8 . C30 . 3.306(11) yes
C8 . H3 . 2.016(9) no
C8 . H4 . 0.950 no
C8 . H5 . 2.04(1) no
C8 . H6 . 3.24(1) no
C8 . H17 8_455 3.204(15) no
C8 . H18 8_455 3.343(13) no
C8 . H21 . 3.370(11) no
C9 . C10 . 1.39(1) yes
C9 . C26 8_455 3.515(13) yes
C9 . H3 . 3.23(1) no
C9 . H4 . 2.03(1) no
C9 . H5 . 0.94992(8) no
C9 . H6 . 2.02(1) no
C9 . H18 8_455 3.476(14) no
C9 . H22 5_655 3.476(12) no
C10 . H4 . 3.25(1) no
C10 . H5 . 2.04(1) no
C10 . H6 . 0.9499(2) no
C10 . H22 5_655 3.406(13) no
C10 . H23 5_655 3.351(11) no
C11 . C12 . 1.371(9) yes
C11 . C13 . 2.368(9) yes
C11 . C14 . 2.704(9) yes
C11 . C15 . 2.313(8) yes
C11 . H2 . 2.747(9) no
C11 . H7 . 2.026(9) no
C11 . H8 . 3.231(9) no
C11 . H10 . 3.174(8) no
C12 . C13 . 1.38(1) yes
C12 . C14 . 2.37(1) yes
C12 . C15 . 2.72(1) yes
C12 . H2 . 2.81(1) no
C12 . H7 . 0.9500(2) no
C12 . H8 . 2.04(1) no
C12 . H9 . 3.23(1) no
C13 . C14 . 1.36(1) yes
C13 . C15 . 2.36(1) yes
C13 . C42 7_645 3.476(12) yes
C13 . H7 . 2.04(1) no
C13 . H8 . 0.950 no
C13 . H9 . 2.02(1) no
C13 . H10 . 3.22(1) no
C13 . H16 4_655 3.561(16) no
C13 . H30 8_454 3.25(1) no
C14 . C15 . 1.37(1) yes
C14 . H7 . 3.23(1) no
C14 . H8 . 2.02(1) no
C14 . H9 . 0.94999(13) no
C14 . H10 . 2.01(1) no
C14 . H16 4_655 3.307(16) no
C14 . H30 8_454 3.11(1) no
C14 . H35 8_454 3.319(12) no
C15 . H8 . 3.23(1) no
C15 . H9 . 2.016(9) no
C15 . H10 . 0.9501(2) no
C15 . H33 3_445 3.464(11) no
C16 . C17 . 1.413(12) yes
C16 . C18 . 2.395(12) yes
C16 . C19 . 2.744(11) yes
C16 . C20 . 2.401(11) yes
C16 . C21 . 1.376(11) yes
C16 . H1 . 2.710(11) no
C16 . H2 . 2.646(11) no
C16 . H11 . 2.049(13) no
C16 . H12 . 3.259(13) no
C16 . H13 . 3.252(12) no
C16 . H14 . 2.012(13) no
C16 . H38 7_645 3.523(13) no
C16 . H39 7_645 3.558(12) no
C17 . C18 . 1.34(1) yes
C17 . C19 . 2.357(13) yes
C17 . C20 . 2.747(14) yes
C17 . C21 . 2.389(13) yes
C17 . H1 . 2.946(11) no
C17 . H11 . 0.94991(6) no
C17 . H12 . 2.001(11) no
C17 . H14 . 3.246(13) no
C17 . H24 . 3.331(12) no
C17 . H29 . 3.040(13) no
C18 . C19 . 1.390(12) yes
C18 . C20 . 2.375(14) yes
C18 . C21 . 2.744(14) yes
C18 . H11 . 1.998(11) no
C18 . H12 . 0.95006(7) no
C18 . H13 . 3.235(14) no
C18 . H36 6_564 3.433(13) no
C18 . H37 6_564 3.280(13) no
C19 . C20 . 1.330(12) yes
C19 . C21 . 2.348(12) yes
C19 . C22 . 3.594(13) yes
C19 . C22 5_755 3.544(13) yes
C19 . C23 5_755 3.533(15) yes
C19 . H11 . 3.223(13) no
C19 . H12 . 2.040(14) no
C19 . H13 . 1.993(13) no
C19 . H14 . 3.208(13) no
C19 . H37 6_564 2.937(14) no
C20 . C21 . 1.389(11) yes
C20 . C25 5_755 3.567(16) yes
C20 . C26 5_755 3.380(15) yes
C20 . C27 5_755 3.508(15) yes
C20 . H12 . 3.223(14) no
C20 . H13 . 0.94995(6) no
C20 . H14 . 2.044(12) no
C20 . H39 7_645 2.900(13) no
C21 . C25 5_755 3.542(16) yes
C21 . C51 7_645 3.411(12) yes
C21 . H2 . 2.70(1) no
C21 . H11 . 3.242(13) no
C21 . H13 . 2.031(11) no
C21 . H14 . 0.95001(6) no
C21 . H38 7_645 3.396(14) no
C21 . H39 7_645 2.635(12) no
C22 . C23 . 1.421(14) yes
C22 . C24 . 2.380(14) yes
C22 . C25 . 2.827(16) yes
C22 . C26 . 2.453(16) yes
C22 . C27 . 1.438(15) yes
C22 . H13 5_755 3.597(14) no
C22 . H15 . 2.070(15) no
C22 . H16 . 3.248(15) no
C22 . H18 . 3.322(17) no
C22 . H19 . 2.082(17) no
C22 . H37 6_564 3.557(15) no
C23 . C24 . 1.337(13) yes
C23 . C25 . 2.437(19) yes
C23 . C26 . 2.88(2) yes
C23 . C27 . 2.481(18) yes
C23 . H15 . 0.94997(6) no
C23 . H16 . 1.993(13) no
C23 . H17 . 3.296(18) no
C23 . H19 . 3.334(18) no
C23 . H36 6_564 3.589(15) no
C23 . H37 6_564 3.552(16) no
C24 . C25 . 1.424(17) yes
C24 . C26 . 2.52(2) yes
C24 . C27 . 2.806(18) yes
C24 . H15 . 1.992(15) no
C24 . H16 . 0.950 no
C24 . H17 . 2.102(16) no
C24 . H18 . 3.38(2) no
C24 . H28 5_755 3.221(17) no
C24 . H29 5_755 3.473(14) no
C25 . C26 . 1.526(19) yes
C25 . C27 . 2.474(18) yes
C25 . H15 . 3.289(19) no
C25 . H16 . 2.025(19) no
C25 . H17 . 0.94995(16) no
C25 . H18 . 2.17(2) no
C25 . H19 . 3.340(18) no
C25 . H28 5_755 3.00(2) no
C26 . C27 . 1.372(14) yes
C26 . H4 8_554 3.447(13) no
C26 . H5 8_554 3.279(14) no
C26 . H13 5_755 3.160(15) no
C26 . H16 . 3.36(2) no
C26 . H17 . 2.156(17) no
C26 . H18 . 0.94993(7) no
C26 . H19 . 2.005(17) no
C27 . H13 5_755 3.129(15) no
C27 . H15 . 3.340(18) no
C27 . H17 . 3.322(17) no
C27 . H18 . 2.045(15) no
C27 . H19 . 0.95013(5) no
C27 . H21 7_645 3.336(15) no
C28 . C29 . 1.378(9) yes
C28 . C30 . 2.437(9) yes
C28 . C31 . 2.84(1) yes
C28 . C32 . 2.43(1) yes
C28 . C33 . 1.385(9) yes
C28 . C34 . 2.599(9) yes
C28 . C35 . 3.349(9) yes
C28 . C39 . 3.44(1) yes
C28 . C40 . 2.727(9) yes
C28 . C45 . 3.119(9) yes
C28 . C46 . 2.772(9) yes
C28 . C51 . 3.15(1) yes
C28 . B1 . 1.667(9) yes
C28 . H3 . 3.114(9) no
C28 . H20 . 2.011(9) no
C28 . H21 . 3.278(9) no
C28 . H23 . 3.28(1) no
C28 . H24 . 2.02(1) no
C28 . H25 . 3.387(9) no
C28 . H29 . 3.55(1) no
C28 . H34 . 2.760(9) no
C28 . H39 . 2.77(1) no
C29 . C30 . 1.40(1) yes
C29 . C31 . 2.376(11) yes
C29 . C32 . 2.703(11) yes
C29 . C33 . 2.319(11) yes
C29 . C34 . 3.385(9) yes
C29 . C46 . 3.20(1) yes
C29 . C51 . 3.20(1) yes
C29 . B1 . 2.68(1) yes
C29 . H3 . 3.25(1) no
C29 . H4 . 3.18(1) no
C29 . H13 7_655 3.187(13) no
C29 . H20 . 0.950 no
C29 . H21 . 2.038(9) no
C29 . H22 . 3.241(11) no
C29 . H24 . 3.19(1) no
C29 . H25 . 3.37(1) no
C29 . H39 . 2.70(1) no
C30 . C31 . 1.322(11) yes
C30 . C32 . 2.315(12) yes
C30 . C33 . 2.702(11) yes
C30 . H4 . 3.319(11) no
C30 . H13 7_655 3.035(13) no
C30 . H19 7_655 3.391(14) no
C30 . H20 . 2.036(11) no
C30 . H21 . 0.95012(13) no
C30 . H22 . 1.987(11) no
C30 . H22 5_655 3.483(11) no
C30 . H23 . 3.172(13) no
C31 . C32 . 1.380(12) yes
C31 . C33 . 2.399(11) yes
C31 . H19 3_455 3.396(16) no
C31 . H20 . 3.216(12) no
C31 . H21 . 1.969(12) no
C31 . H22 . 0.94993(18) no
C31 . H22 5_655 3.276(17) no
C31 . H23 . 2.023(13) no
C31 . H24 . 3.244(11) no
C32 . C33 . 1.38(1) yes
C32 . H3 . 3.578(11) no
C32 . H6 5_655 3.366(11) no
C32 . H21 . 3.179(12) no
C32 . H22 . 2.039(11) no
C32 . H23 . 0.950 no
C32 . H24 . 2.02(1) no
C33 . C34 . 3.410(9) yes
C33 . C40 . 3.112(9) yes
C33 . C45 . 3.17(1) yes
C33 . B1 . 2.68(1) yes
C33 . H1 . 3.225(12) no
C33 . H3 . 3.26(1) no
C33 . H11 . 3.251(12) no
C33 . H20 . 3.185(11) no
C33 . H22 . 3.261(11) no
C33 . H23 . 2.03(1) no
C33 . H24 . 0.95004(13) no
C33 . H34 . 2.788(11) no
C34 . C35 . 1.41(1) yes
C34 . C36 . 2.449(11) yes
C34 . C37 . 2.801(13) yes
C34 . C38 . 2.443(12) yes
C34 . C39 . 1.38(1) yes
C34 . C40 . 2.75(1) yes
C34 . C41 . 3.18(1) yes
C34 . C46 . 2.70(1) yes
C34 . C47 . 3.13(1) yes
C34 . B1 . 1.64(1) yes
C34 . H1 . 3.48(1) no
C34 . H3 . 2.886(9) no
C34 . H9 8_555 3.001(9) no
C34 . H20 . 3.44(1) no
C34 . H24 . 3.46(1) no
C34 . H25 . 2.044(11) no
C34 . H26 . 3.299(12) no
C34 . H28 . 3.303(12) no
C34 . H29 . 2.013(11) no
C34 . H30 . 2.83(1) no
C34 . H35 . 2.80(1) no
C35 . C36 . 1.375(11) yes
C35 . C37 . 2.361(15) yes
C35 . C38 . 2.735(15) yes
C35 . C39 . 2.341(13) yes
C35 . C46 . 3.09(1) yes
C35 . C47 . 3.23(1) yes
C35 . B1 . 2.650(11) yes
C35 . H3 . 2.930(9) no
C35 . H4 . 3.34(1) no
C35 . H9 8_555 3.263(11) no
C35 . H20 . 3.374(11) no
C35 . H25 . 0.950 no
C35 . H26 . 2.025(11) no
C35 . H27 . 3.209(14) no
C35 . H29 . 3.211(13) no
C35 . H33 6_565 3.289(11) no
C35 . H35 . 2.90(1) no
C36 . C37 . 1.371(16) yes
C36 . C38 . 2.371(18) yes
C36 . C39 . 2.730(15) yes
C36 . H3 . 3.08(1) no
C36 . H4 . 3.463(12) no
C36 . H9 8_555 3.531(12) no
C36 . H10 8_555 3.326(12) no
C36 . H17 8_455 3.569(18) no
C36 . H25 . 2.007(13) no
C36 . H26 . 0.950 no
C36 . H27 . 1.998(13) no
C36 . H28 . 3.219(18) no
C36 . H33 6_565 2.966(12) no
C37 . C38 . 1.345(16) yes
C37 . C39 . 2.353(16) yes
C37 . H3 . 3.153(11) no
C37 . H9 8_555 3.504(13) no
C37 . H10 8_555 2.96(1) no
C37 . H17 8_455 3.592(19) no
C37 . H25 . 3.212(16) no
C37 . H26 . 2.034(18) no
C37 . H27 . 0.950 no
C37 . H27 4_656 3.44(3) no
C37 . H28 . 1.987(18) no
C37 . H28 4_656 3.195(12) no
C37 . H29 . 3.196(17) no
C38 . C39 . 1.393(12) yes
C38 . H1 . 2.962(12) no
C38 . H3 . 3.107(11) no
C38 . H9 8_555 3.238(11) no
C38 . H10 8_555 3.290(11) no
C38 . H16 5_755 3.087(17) no
C38 . H17 5_755 3.25(2) no
C38 . H26 . 3.231(18) no
C38 . H27 . 2.004(13) no
C38 . H27 4_656 3.093(13) no
C38 . H28 . 0.950 no
C38 . H29 . 2.015(14) no
C39 . C40 . 3.189(11) yes
C39 . C41 . 3.214(11) yes
C39 . B1 . 2.680(11) yes
C39 . H1 . 2.727(9) no
C39 . H3 . 2.94(1) no
C39 . H9 8_555 2.956(9) no
C39 . H11 . 3.442(13) no
C39 . H16 5_755 3.130(14) no
C39 . H24 . 3.561(11) no
C39 . H25 . 3.206(13) no
C39 . H27 . 3.223(15) no
C39 . H28 . 2.066(12) no
C39 . H29 . 0.950 no
C39 . H30 . 2.73(1) no
C40 . C41 . 1.398(9) yes
C40 . C42 . 2.44(1) yes
C40 . C43 . 2.852(11) yes
C40 . C44 . 2.45(1) yes
C40 . C45 . 1.386(9) yes
C40 . C46 . 2.603(9) yes
C40 . C47 . 3.35(1) yes
C40 . C51 . 3.45(1) yes
C40 . B1 . 1.65(1) yes
C40 . H7 7_655 3.16(1) no
C40 . H24 . 2.753(9) no
C40 . H29 . 2.84(1) no
C40 . H30 . 2.027(9) no
C40 . H31 . 3.29(1) no
C40 . H33 . 3.30(1) no
C40 . H34 . 2.015(9) no
C40 . H35 . 3.381(9) no
C40 . H39 . 3.55(1) no
C41 . C42 . 1.38(1) yes
C41 . C43 . 2.396(12) yes
C41 . C44 . 2.745(11) yes
C41 . C45 . 2.34(1) yes
C41 . C46 . 3.45(1) yes
C41 . B1 . 2.69(1) yes
C41 . H7 7_655 3.412(11) no
C41 . H8 7_655 3.34(1) no
C41 . H8 8_555 3.48(1) no
C41 . H9 8_555 3.436(11) no
C41 . H12 . 3.581(12) no
C41 . H29 . 2.730(11) no
C41 . H30 . 0.950 no
C41 . H31 . 2.04(1) no
C41 . H32 . 3.264(12) no
C41 . H34 . 3.20(1) no
C41 . H35 . 3.436(11) no
C42 . C43 . 1.367(12) yes
C42 . C44 . 2.375(12) yes
C42 . C45 . 2.721(11) yes
C42 . H8 7_655 3.401(12) no
C42 . H12 . 3.188(14) no
C42 . H30 . 2.021(11) no
C42 . H31 . 0.94997(16) no
C42 . H32 . 2.040(11) no
C42 . H32 5_755 3.369(12) no
C42 . H33 . 3.236(12) no
C43 . C44 . 1.404(12) yes
C43 . C45 . 2.405(11) yes
C43 . H12 . 3.267(15) no
C43 . H30 . 3.241(12) no
C43 . H31 . 2.002(12) no
C43 . H32 . 0.95007(12) no
C43 . H32 5_755 3.077(16) no
C43 . H33 . 2.051(12) no
C43 . H34 . 3.251(11) no
C44 . C45 . 1.39(1) yes
C44 . H7 7_655 3.549(12) no
C44 . H26 6_564 3.405(12) no
C44 . H31 . 3.232(12) no
C44 . H32 . 2.048(11) no
C44 . H33 . 0.950 no
C44 . H34 . 2.01(1) no
C45 . C46 . 3.36(1) yes
C45 . B1 . 2.65(1) yes
C45 . H2 7_655 3.314(12) no
C45 . H7 7_655 3.19(1) no
C45 . H14 7_655 3.554(12) no
C45 . H24 . 2.775(11) no
C45 . H30 . 3.20(1) no
C45 . H32 . 3.262(11) no
C45 . H33 . 2.04(1) no
C45 . H34 . 0.94990(15) no
C45 . H39 . 3.56(1) no
C46 . C47 . 1.376(9) yes
C46 . C48 . 2.413(11) yes
C46 . C49 . 2.825(12) yes
C46 . C50 . 2.440(12) yes
C46 . C51 . 1.39(1) yes
C46 . B1 . 1.64(1) yes
C46 . H2 7_655 3.50(1) no
C46 . H7 7_655 2.914(9) no
C46 . H20 . 2.850(9) no
C46 . H25 . 2.73(1) no
C46 . H30 . 3.53(1) no
C46 . H34 . 3.38(1) no
C46 . H35 . 2.01(1) no
C46 . H36 . 3.261(11) no
C46 . H38 . 3.295(12) no
C46 . H39 . 2.03(1) no
C47 . C48 . 1.364(11) yes
C47 . C49 . 2.387(14) yes
C47 . C50 . 2.717(14) yes
C47 . C51 . 2.333(11) yes
C47 . B1 . 2.65(1) yes
C47 . H7 7_655 2.94(1) no
C47 . H8 7_655 3.431(11) no
C47 . H9 8_555 3.459(12) no
C47 . H25 . 2.85(1) no
C47 . H30 . 3.528(11) no
C47 . H35 . 0.95000(5) no
C47 . H36 . 2.02(1) no
C47 . H37 . 3.244(13) no
C47 . H39 . 3.201(11) no
C48 . C49 . 1.386(14) yes
C48 . C50 . 2.348(15) yes
C48 . C51 . 2.716(13) yes
C48 . H7 7_655 3.106(11) no
C48 . H8 7_655 3.583(13) no
C48 . H12 6_565 3.335(12) no
C48 . H15 6_565 3.272(14) no
C48 . H35 . 1.995(13) no
C48 . H36 . 0.9500(1) no
C48 . H37 . 2.040(13) no
C48 . H38 . 3.205(15) no
C49 . C50 . 1.348(13) yes
C49 . C51 . 2.383(13) yes
C49 . H7 7_655 3.253(12) no
C49 . H15 6_565 3.479(16) no
C49 . H35 . 3.232(15) no
C49 . H36 . 2.030(14) no
C49 . H37 . 0.950 no
C49 . H38 . 1.987(15) no
C49 . H39 . 3.226(13) no
C50 . C51 . 1.395(11) yes
C50 . H2 7_655 2.895(12) no
C50 . H7 7_655 3.196(12) no
C50 . H36 . 3.205(15) no
C50 . H37 . 2.012(12) no
C50 . H38 . 0.95006(5) no
C50 . H38 4_666 3.593(18) no
C50 . H39 . 2.028(12) no
C51 . B1 . 2.662(11) yes
C51 . H2 7_655 2.71(1) no
C51 . H7 7_655 3.00(1) no
C51 . H14 7_655 3.121(12) no
C51 . H20 . 2.74(1) no
C51 . H34 . 3.43(1) no
C51 . H35 . 3.200(12) no
C51 . H37 . 3.249(12) no
C51 . H38 . 2.050(11) no
C51 . H39 . 0.9500(1) no
C52 . C53 . 1.59(3) yes
C52 . H4 2_666 3.38(2) no
C52 . H5 . 3.34(2) no
C52 . H6 . 3.517(19) no
C52 . H20 2_666 2.986(19) no
C52 . H23 5_655 3.006(19) no
C53 . H11 5_655 3.48(3) no
C53 . H20 2_666 3.36(3) no
C53 . H23 5_655 3.36(3) no
C53 . H38 3_445 3.38(3) no
B1 . H20 . 2.80(1) no
B1 . H24 . 2.79(1) no
B1 . H25 . 2.762(11) no
B1 . H29 . 2.824(12) no
B1 . H30 . 2.82(1) no
B1 . H34 . 2.75(1) no
B1 . H35 . 2.77(1) no
B1 . H39 . 2.792(11) no
H1 . H3 . 2.28(1) no
H1 . H11 . 2.552(11) no
H1 . H24 . 2.984(12) no
H1 . H27 4_656 3.053(13) no
H1 . H28 . 3.044(11) no
H1 . H29 . 2.579(9) no
H2 . H7 . 2.27(1) no
H2 . H14 . 2.34(1) no
H2 . H34 7_645 3.005(12) no
H2 . H38 7_645 2.925(12) no
H2 . H39 7_645 2.63(1) no
H3 . H4 . 2.329(9) no
H3 . H25 . 3.44(1) no
H3 . H29 . 3.43(1) no
H4 . H5 . 2.339(9) no
H4 . H17 8_455 3.296(17) no
H4 . H18 8_455 2.944(13) no
H4 . H20 . 3.11(1) no
H4 . H21 . 3.310(11) no
H4 . H25 . 3.26(1) no
H4 . H26 . 3.466(11) no
H5 . H6 . 2.33(1) no
H5 . H18 8_455 3.200(13) no
H5 . H22 5_655 3.495(12) no
H5 . H23 5_655 3.48(1) no
H6 . H22 5_655 3.334(13) no
H6 . H23 5_655 2.676(11) no
H7 . H8 . 2.35(1) no
H7 . H34 7_645 3.51(1) no
H7 . H35 7_645 3.42(1) no
H7 . H39 7_645 3.50(1) no
H8 . H8 2_655 3.024(16) no
H8 . H9 . 2.32(1) no
H8 . H30 7_645 3.343(11) no
H8 . H30 8_454 2.788(9) no
H8 . H31 7_645 3.450(13) no
H8 . H31 8_454 3.298(12) no
H8 . H35 7_645 3.31(1) no
H8 . H36 7_645 3.566(13) no
H9 . H10 . 2.30(1) no
H9 . H16 4_655 3.357(15) no
H9 . H29 8_454 3.32(1) no
H9 . H30 8_454 2.523(11) no
H9 . H33 3_445 3.448(12) no
H9 . H35 8_454 2.527(12) no
H10 . H27 8_454 3.037(11) no
H10 . H28 8_454 3.537(12) no
H10 . H33 3_445 2.942(11) no
H11 . H12 . 2.31(1) no
H11 . H24 . 2.385(12) no
H11 . H29 . 2.623(12) no
H12 . H31 . 3.366(13) no
H12 . H32 . 3.490(15) no
H12 . H36 6_564 2.855(12) no
H12 . H37 6_564 3.361(14) no
H13 . H14 . 2.341(11) no
H13 . H18 5_755 3.315(15) no
H13 . H19 5_755 3.336(15) no
H13 . H20 7_645 3.253(12) no
H13 . H21 7_645 3.035(13) no
H13 . H39 7_645 2.840(12) no
H14 . H18 5_755 3.539(15) no
H14 . H26 4_656 3.359(13) no
H14 . H34 7_645 2.709(12) no
H14 . H39 7_645 2.332(12) no
H15 . H16 . 2.297(13) no
H15 . H31 5_755 3.131(15) no
H15 . H36 6_564 2.700(14) no
H15 . H37 6_564 3.123(17) no
H16 . H17 . 2.358(17) no
H16 . H28 5_755 2.677(17) no
H16 . H29 5_755 2.726(14) no
H16 . H30 5_755 3.136(15) no
H17 . H18 . 2.471(19) no
H17 . H26 8_554 3.280(19) no
H17 . H27 8_554 3.273(19) no
H17 . H28 5_755 2.33(2) no
H18 . H19 . 2.335(14) no
H18 . H22 3_545 3.60(2) no
H19 . H21 7_645 2.463(14) no
H19 . H22 3_545 2.928(16) no
H20 . H21 . 2.32(1) no
H20 . H25 . 2.90(1) no
H20 . H39 . 2.41(1) no
H21 . H22 . 2.276(11) no
H21 . H22 5_655 2.994(11) no
H22 . H22 5_655 2.601(18) no
H22 . H23 . 2.336(12) no
H23 . H24 . 2.31(1) no
H24 . H29 . 3.16(1) no
H24 . H34 . 2.615(11) no
H25 . H26 . 2.300(11) no
H25 . H33 6_565 3.215(11) no
H25 . H35 . 2.74(1) no
H26 . H27 . 2.307(16) no
H26 . H33 6_565 2.661(11) no
H26 . H34 6_565 3.099(13) no
H27 . H27 4_656 3.25(3) no
H27 . H28 . 2.289(16) no
H27 . H28 4_656 2.588(11) no
H28 . H29 . 2.342(12) no
H29 . H30 . 2.39(1) no
H30 . H31 . 2.32(1) no
H30 . H35 . 3.025(11) no
H31 . H32 . 2.328(12) no
H31 . H32 5_755 2.935(13) no
H31 . H36 2_766 2.995(14) no
H32 . H32 5_755 2.388(17) no
H32 . H33 . 2.349(12) no
H32 . H36 6_564 3.388(15) no
H33 . H34 . 2.31(1) no
H33 . H35 6_564 3.558(11) no
H34 . H39 . 3.05(1) no
H35 . H36 . 2.286(11) no
H36 . H37 . 2.336(14) no
H37 . H38 . 2.296(13) no
H37 . H38 4_666 3.499(17) no
H38 . H38 4_666 3.079(18) no
H38 . H39 . 2.334(11) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 . Co1 . N1 . C1 . -0.1(8) yes
N2 . Co1 . N1 . C5 . 178.2(8) yes
N3 . Co1 . N1 . C1 . 179.7(8) yes
N3 . Co1 . N1 . C5 . -1.9(8) yes
N1 . Co1 . N2 . C6 . -0.8(8) yes
N1 . Co1 . N2 . C10 . 179.5(10) yes
N3 . Co1 . N2 . C6 . -1.3(24) yes
N3 . Co1 . N2 . C10 . 179.1(15) yes
N1 . Co1 . N3 . C11 . 0.3(8) yes
N1 . Co1 . N3 . C15 . -179.3(10) yes
N2 . Co1 . N3 . C11 . 0.7(24) yes
N2 . Co1 . N3 . C15 . -178.8(15) yes
Co1 . N1 . C1 . C2 . -179.5(6) yes
Co1 . N1 . C1 . C6 . 1.0(8) yes
C5 . N1 . C1 . C2 . 2.2(13) yes
C5 . N1 . C1 . C6 . -177.3(8) yes
Co1 . N1 . C5 . C4 . -179.7(6) yes
Co1 . N1 . C5 . C11 . 3.1(9) yes
C1 . N1 . C5 . C4 . -1.4(13) yes
C1 . N1 . C5 . C11 . -178.5(8) yes
Co1 . N2 . C6 . C1 . 1.5(7) yes
Co1 . N2 . C6 . C7 . -177.8(6) yes
C10 . N2 . C6 . C1 . -178.8(8) yes
C10 . N2 . C6 . C7 . 1.9(14) yes
Co1 . N2 . C10 . C9 . 179.8(6) yes
C6 . N2 . C10 . C9 . 0.2(14) yes
Co1 . N3 . C11 . C5 . 1.2(8) yes
Co1 . N3 . C11 . C12 . -178.3(6) yes
C15 . N3 . C11 . C5 . -179.2(8) yes
C15 . N3 . C11 . C12 . 1.3(14) yes
Co1 . N3 . C15 . C14 . 179.1(6) yes
C11 . N3 . C15 . C14 . -0.4(13) yes
C19 . N4 . N5 . C22 . 174.8(11) yes
N5 . N4 . C19 . C18 . -172.0(12) yes
N5 . N4 . C19 . C20 . 7.2(20) yes
N4 . N5 . C22 . C23 . -20.2(22) yes
N4 . N5 . C22 . C27 . 163.9(13) yes
N1 . C1 . C2 . C3 . -0.2(13) yes
C6 . C1 . C2 . C3 . 179.3(8) yes
N1 . C1 . C6 . N2 . -1.6(10) yes
N1 . C1 . C6 . C7 . 177.7(8) yes
C2 . C1 . C6 . N2 . 178.9(9) yes
C2 . C1 . C6 . C7 . -1.8(16) yes
C1 . C2 . C3 . C4 . -2.5(14) yes
C1 . C2 . C3 . C16 . 173.1(9) yes
C2 . C3 . C4 . C5 . 3.3(15) yes
C16 . C3 . C4 . C5 . -172.5(10) yes
C2 . C3 . C16 . C17 . -41.4(17) yes
C2 . C3 . C16 . C21 . 142.2(11) yes
C4 . C3 . C16 . C17 . 134.1(12) yes
C4 . C3 . C16 . C21 . -42.2(16) yes
C3 . C4 . C5 . N1 . -1.4(14) yes
C3 . C4 . C5 . C11 . 175.4(9) yes
N1 . C5 . C11 . N3 . -2.7(10) yes
N1 . C5 . C11 . C12 . 176.8(8) yes
C4 . C5 . C11 . N3 . -179.6(9) yes
C4 . C5 . C11 . C12 . -0.1(17) yes
N2 . C6 . C7 . C8 . -2.9(13) yes
C1 . C6 . C7 . C8 . 177.9(8) yes
C6 . C7 . C8 . C9 . 1.8(14) yes
C7 . C8 . C9 . C10 . 0.2(15) yes
C8 . C9 . C10 . N2 . -1.2(15) yes
N3 . C11 . C12 . C13 . -1.6(13) yes
C5 . C11 . C12 . C13 . 178.9(9) yes
C11 . C12 . C13 . C14 . 1.0(14) yes
C12 . C13 . C14 . C15 . -0.2(15) yes
C13 . C14 . C15 . N3 . -0.1(15) yes
C3 . C16 . C17 . C18 . -173.1(11) yes
C21 . C16 . C17 . C18 . 3.3(18) yes
C3 . C16 . C21 . C20 . 170.9(10) yes
C17 . C16 . C21 . C20 . -5.7(18) yes
C16 . C17 . C18 . C19 . 2.2(18) yes
C17 . C18 . C19 . N4 . 173.6(11) yes
C17 . C18 . C19 . C20 . -5.6(20) yes
N4 . C19 . C20 . C21 . -175.9(11) yes
C18 . C19 . C20 . C21 . 3.2(19) yes
C19 . C20 . C21 . C16 . 2.6(19) yes
N5 . C22 . C23 . C24 . 179.4(14) yes
C27 . C22 . C23 . C24 . -4.9(25) yes
N5 . C22 . C27 . C26 . -177.5(15) yes
C23 . C22 . C27 . C26 . 6.3(26) yes
C22 . C23 . C24 . C25 . 1.1(25) yes
C23 . C24 . C25 . C26 . 1.3(28) yes
C24 . C25 . C26 . C27 . -0.0(28) yes
C25 . C26 . C27 . C22 . -3.7(27) yes
C33 . C28 . C29 . C30 . -2.5(15) yes
B1 . C28 . C29 . C30 . -176.9(9) yes
C29 . C28 . C33 . C32 . 0.3(15) yes
B1 . C28 . C33 . C32 . 174.8(10) yes
C29 . C28 . B1 . C34 . 85.2(13) yes
C29 . C28 . B1 . C40 . -152.5(10) yes
C29 . C28 . B1 . C46 . -35.1(15) yes
C33 . C28 . B1 . C34 . -88.7(13) yes
C33 . C28 . B1 . C40 . 33.5(15) yes
C33 . C28 . B1 . C46 . 151.0(11) yes
C28 . C29 . C30 . C31 . 3.2(17) yes
C29 . C30 . C31 . C32 . -1.4(17) yes
C30 . C31 . C32 . C33 . -0.7(18) yes
C31 . C32 . C33 . C28 . 1.3(18) yes
C39 . C34 . C35 . C36 . -0.9(17) yes
B1 . C34 . C35 . C36 . 173.6(10) yes
C35 . C34 . C39 . C38 . 0.2(17) yes
B1 . C34 . C39 . C38 . -174.0(10) yes
C35 . C34 . B1 . C28 . -83.8(13) yes
C35 . C34 . B1 . C40 . 155.9(10) yes
C35 . C34 . B1 . C46 . 38.4(15) yes
C39 . C34 . B1 . C28 . 90.1(13) yes
C39 . C34 . B1 . C40 . -30.3(16) yes
C39 . C34 . B1 . C46 . -147.7(11) yes
C34 . C35 . C36 . C37 . 0.9(19) yes
C35 . C36 . C37 . C38 . 0.0(22) yes
C36 . C37 . C38 . C39 . -0.7(21) yes
C37 . C38 . C39 . C34 . 0.7(23) yes
C45 . C40 . C41 . C42 . -0.5(15) yes
B1 . C40 . C41 . C42 . -174.8(10) yes
C41 . C40 . C45 . C44 . 1.7(15) yes
B1 . C40 . C45 . C44 . 176.2(10) yes
C41 . C40 . B1 . C28 . -147.5(10) yes
C41 . C40 . B1 . C34 . -31.4(15) yes
C41 . C40 . B1 . C46 . 89.6(13) yes
C45 . C40 . B1 . C28 . 38.5(14) yes
C45 . C40 . B1 . C34 . 154.7(10) yes
C45 . C40 . B1 . C46 . -84.3(13) yes
C40 . C41 . C42 . C43 . -2.8(17) yes
C41 . C42 . C43 . C44 . 4.7(17) yes
C42 . C43 . C44 . C45 . -3.5(18) yes
C43 . C44 . C45 . C40 . 0.3(18) yes
C51 . C46 . C47 . C48 . -0.4(17) yes
B1 . C46 . C47 . C48 . 174.6(10) yes
C47 . C46 . C51 . C50 . -1.8(16) yes
B1 . C46 . C51 . C50 . -176.8(10) yes
C47 . C46 . B1 . C28 . 156.3(11) yes
C47 . C46 . B1 . C34 . 40.2(15) yes
C47 . C46 . B1 . C40 . -82.6(13) yes
C51 . C46 . B1 . C28 . -29.0(16) yes
C51 . C46 . B1 . C34 . -145.1(11) yes
C51 . C46 . B1 . C40 . 92.1(13) yes
C46 . C47 . C48 . C49 . 2.0(19) yes
C47 . C48 . C49 . C50 . -1.3(21) yes
C48 . C49 . C50 . C51 . -0.8(21) yes
C49 . C50 . C51 . C46 . 2.4(22) yes
